# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 02:58:52 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 3,4-bis(oxidanyl)benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(C=O)cc1O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 H6N  H6N  3,4-bis(oxidanyl)benzaldehyde  ligand  16  10  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H6N
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 H6N  O2  O  O     0  -0.397  -3.5562   0.0039   0.0590
 H6N  C   C  C1    0   0.112  -2.5531   0.6826   0.0844
 H6N  C1  C  CR6   0  -0.023  -1.1874   0.1613   0.0327
 H6N  C2  C  CR16  0  -0.398  -0.1238   1.0667   0.0682
 H6N  C3  C  CR6   0   0.276   1.1810   0.6202   0.0199
 H6N  O3  O  OH1   0  -0.642   2.2670   1.4224   0.0504
 H6N  C4  C  CR6   0   0.314   1.4386  -0.7582  -0.0667
 H6N  O4  O  OH1   0  -0.616   2.6897  -1.2335  -0.1179
 H6N  C5  C  CR16  0  -0.332   0.3770  -1.6573  -0.1003
 H6N  C6  C  CR16  0  -0.278  -0.9278  -1.2046  -0.0511
 H6N  H1  H  H     0   0.192  -2.6201   1.7839   0.1504
 H6N  H2  H  HCR6  0   0.285  -0.3237   2.1315   0.1354
 H6N  H3  H  HOH1  0   0.486   2.0121   2.3512   0.0806
 H6N  H4  H  HOH1  0   0.479   3.3334  -0.5146  -0.0960
 H6N  H5  H  HCR6  0   0.276   0.5898  -2.7169  -0.1666
 H6N  H6  H  HCR6  0   0.266  -1.7428  -1.9152  -0.0788

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 H6N  O4  C4  single    1.339  0.020  1.339
 H6N  C4  C5  aromatic  1.392  0.020  1.392
 H6N  C4  C3  aromatic  1.405  0.020  1.405
 H6N  C5  C6  aromatic  1.382  0.020  1.382
 H6N  O3  C3  single    1.351  0.020  1.351
 H6N  C3  C2  aromatic  1.380  0.020  1.380
 H6N  C6  C1  aromatic  1.393  0.020  1.393
 H6N  C2  C1  aromatic  1.397  0.020  1.397
 H6N  C1  C   single    1.463  0.020  1.463
 H6N  C   O2  double    1.211  0.020  1.211
 H6N  C   H1  single    0.930  0.020  1.080
 H6N  C2  H2  single    0.930  0.020  1.080
 H6N  O3  H3  single    0.850  0.020  0.980
 H6N  O4  H4  single    0.850  0.020  0.980
 H6N  C5  H5  single    0.930  0.020  1.080
 H6N  C6  H6  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 H6N  H1  C   C1  114.45  3.000
 H6N  H1  C   O2  120.61  3.000
 H6N  C1  C   O2  124.94  3.000
 H6N  C6  C1  C2  119.68  3.000
 H6N  C2  C1  C   118.61  3.000
 H6N  C6  C1  C   121.71  3.000
 H6N  H2  C2  C3  119.58  3.000
 H6N  H2  C2  C1  119.80  3.000
 H6N  C3  C2  C1  120.61  3.000
 H6N  C4  C3  O3  115.90  3.000
 H6N  O3  C3  C2  124.57  3.000
 H6N  C4  C3  C2  119.53  3.000
 H6N  H3  O3  C3  111.13  3.000
 H6N  C5  C4  O4  118.84  3.000
 H6N  C5  C4  C3  119.71  3.000
 H6N  O4  C4  C3  121.45  3.000
 H6N  H4  O4  C4  110.96  3.000
 H6N  H5  C5  C6  120.55  3.000
 H6N  H5  C5  C4  118.94  3.000
 H6N  C6  C5  C4  120.51  3.000
 H6N  H6  C6  C5  119.69  3.000
 H6N  H6  C6  C1  120.36  3.000
 H6N  C5  C6  C1  119.95  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 H6N  CONST_01  C4  C5  C6  C1    0.00   0.0  0
 H6N  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 H6N  CONST_03  C5  C4  C3  C2    0.00   0.0  0
 H6N  CONST_04  C5  C6  C1  C2    0.00   0.0  0
 H6N  CONST_05  C6  C5  C4  C3    0.00   0.0  0
 H6N  CONST_06  C6  C1  C2  C3    0.00   0.0  0
 H6N  CONST_07  C5  C6  C1  C   180.00   0.0  0
 H6N  CONST_08  C3  C2  C1  C   180.00   0.0  0
 H6N  CONST_09  O3  C3  C2  C1  180.00   0.0  0
 H6N  CONST_10  O4  C4  C3  C2  180.00   0.0  0
 H6N  CONST_11  C5  C4  C3  O3  180.00   0.0  0
 H6N  CONST_12  C6  C5  C4  O4  180.00   0.0  0
 H6N  CONST_13  H5  C5  C6  C1  180.00   0.0  0
 H6N  CONST_14  H6  C6  C1  C2  180.00   0.0  0
 H6N  CONST_15  H2  C2  C3  C4  180.00   0.0  0
 H6N  Var_01    C6  C1  C   O2   -0.08  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 H6N  plan-1  C   0.020
 H6N  plan-1  C1  0.020
 H6N  plan-1  C2  0.020
 H6N  plan-1  C3  0.020
 H6N  plan-1  O3  0.020
 H6N  plan-1  C4  0.020
 H6N  plan-1  O4  0.020
 H6N  plan-1  C5  0.020
 H6N  plan-1  C6  0.020
 H6N  plan-1  H2  0.020
 H6N  plan-1  H5  0.020
 H6N  plan-1  H6  0.020
 H6N  plan-2  O2  0.020
 H6N  plan-2  C   0.020
 H6N  plan-2  C1  0.020
 H6N  plan-2  H1  0.020

